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Information card for entry 4339212
Preview
| Coordinates | 4339212.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40.5 H28.5 Fe N8.5 |
|---|---|
| Calculated formula | C33 H23 Fe N7 |
| SMILES | C12c3ccccc3C3N1[Fe]14([cH]5c(cccc5N=C5c6ccccc6C(N45)Nc4cccc([cH]14)N=2)N=3)[n]1ccccc1 |
| Title of publication | Low-coordinate transition-metal complexes of a carbon-substituted hemiporphyrazine. |
| Authors of publication | Cetin, Anil; Durfee, William S.; Ziegler, Christopher J. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 16 |
| Pages of publication | 6239 - 6241 |
| a | 31.61 ± 0.005 Å |
| b | 11.9896 ± 0.0018 Å |
| c | 18.876 ± 0.003 Å |
| α | 90° |
| β | 107.095 ± 0.003° |
| γ | 90° |
| Cell volume | 6837.8 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0753 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179495 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/92. |
4339212.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4339212.cif |
| 117213 | 2014-06-14 | cif/ Adding structures of 4339210, 4339211, 4339212 via cif-deposit CGI script. |
4339212.cif |
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Users of the data should acknowledge the original authors of the
structural data.